S91
Summary
| Name: | [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID |
| Synonyms: | (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID |
| Formula: | C20 H19 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 377.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-[[5-aminocarbonyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl]amino]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1 |
| SMILES | CACTVS | 3.341 | Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25) |
| InChIKey | InChI | 1.03 | PAIQRYUOBBCBSE-UHFFFAOYSA-N |
